3-(2-piperidin-1-ium-1-ylethoxy)benzoate

C14H19NO3 — CID 42258988

IUPAC3-(2-piperidin-1-ium-1-ylethoxy)benzoate
SMILESO=C([O-])c1cccc(OCC[NH+]2CCCCC2)c1
InChIInChI=1S/C14H19NO3/c16-14(17)12-5-4-6-13(11-12)18-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2,(H,16,17)
InChIKeyNYOVKCSFMUODAF-UHFFFAOYSA-N
MW249.31 g/mol
LogP-0.50
Rot. Bonds5

About 3-(2-piperidin-1-ium-1-ylethoxy)benzoate

3-(2-piperidin-1-ium-1-ylethoxy)benzoate (PubChem CID 42258988) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2-piperidin-1-ium-1-ylethoxy)benzoate.

Molecular Properties

Compound Name3-(2-piperidin-1-ium-1-ylethoxy)benzoate
PubChem CID42258988
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2-piperidin-1-ium-1-ylethoxy)benzoate
SMILESO=C([O-])c1cccc(OCC[NH+]2CCCCC2)c1
InChIInChI=1S/C14H19NO3/c16-14(17)12-5-4-6-13(11-12)18-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2,(H,16,17)
InChIKeyNYOVKCSFMUODAF-UHFFFAOYSA-N
XLogP-0.50
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
CID 42302352
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42205453
3-tetradecoxybenzoate
CID 168826216
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
CID 7446205
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate
CID 44657389
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
CID 39102880
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ium-1-ylethoxy)benzoate?
The IUPAC name of 3-(2-piperidin-1-ium-1-ylethoxy)benzoate (CID 42258988) is 3-(2-piperidin-1-ium-1-ylethoxy)benzoate.
What is the SMILES notation for 3-(2-piperidin-1-ium-1-ylethoxy)benzoate?
The canonical SMILES for 3-(2-piperidin-1-ium-1-ylethoxy)benzoate is O=C([O-])c1cccc(OCC[NH+]2CCCCC2)c1.
What is the InChIKey of 3-(2-piperidin-1-ium-1-ylethoxy)benzoate?
The InChIKey is NYOVKCSFMUODAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)12-5-4-6-13(11-12)18-10-9-15-7-2-1-3-8-15/h4-6,11H,1-3,7-10H2,(H,16,17).
What are the key properties of 3-(2-piperidin-1-ium-1-ylethoxy)benzoate?
3-(2-piperidin-1-ium-1-ylethoxy)benzoate has a molecular weight of 249.31 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ium-1-ylethoxy)benzoate is sourced from PubChem (CID 42258988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).